NEB Convergence problem
Posted: Wed Jul 27, 2022 12:31 pm
Dear Professor Graeme Henkelman,
I'm trying to do a cNEB calculation of CO oxidation on In2O3. I use IOPT = 1, EDIFF = 1E-7, EDIFFG = -5E-02. The calculation didn't converge. I changed the paremeters to IOPT = 2 or 3, EDIFF = 1E-5, EDIFFG = -1E-01. Still it can't converge. I use images = 5. In another calculation In use mages = 10. I failed to converge,either. I attached my complete calculation files here. Could you please give me some comment about it?
Sincerely,
Hongbo
I'm trying to do a cNEB calculation of CO oxidation on In2O3. I use IOPT = 1, EDIFF = 1E-7, EDIFFG = -5E-02. The calculation didn't converge. I changed the paremeters to IOPT = 2 or 3, EDIFF = 1E-5, EDIFFG = -1E-01. Still it can't converge. I use images = 5. In another calculation In use mages = 10. I failed to converge,either. I attached my complete calculation files here. Could you please give me some comment about it?
Sincerely,
Hongbo